Quantum chemical structure-activity relationships on β-carbolines as natural monoamine oxidase inhibitors

6533b859fe1ef96bd12b80cf

RESEARCH PRODUCT

Quantum chemical structure-activity relationships on β-carbolines as natural monoamine oxidase inhibitors

Leonardo Pardo J. M. Aulló Mercedes Campillo J. Perez M. Martin Ferran Sanz J. Turmo

subject

Quantum chemical Chemistry Monoamine oxidase Stereochemistry Biophysics Physical and Theoretical Chemistry Condensed Matter Physics Inhibitory postsynaptic potential Atomic and Molecular Physics and Optics

description

The electron density and the molecular electrostatic potential of the β-carbolines are studied using ab initioSTO-3G wave functions. The analysis was done from the point of view of a previous model built with monoamine oxidase substrates and irreversible inhibitors. The results confirm the usefulness of the model and make it possible to propose new precision to the molecular electrostatic potential patterns needed to have monoamine oxidase inhibitory activity.

year	journal	country	edition	language
1983-04-01	International Journal of Quantum Chemistry

https://doi.org/10.1002/qua.560230445

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